1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one

C22H32N4OS — CID 3548601

IUPAC1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCN(c2nc(Cc3ccc(C)cc3)ns2)CC1C
InChIInChI=1S/C22H32N4OS/c1-4-5-6-7-8-21(27)26-14-13-25(16-18(26)3)22-23-20(24-28-22)15-19-11-9-17(2)10-12-19/h9-12,18H,4-8,13-16H2,1-3H3
InChIKeyLIRPFDOHGIGXDI-UHFFFAOYSA-N
MW400.59 g/mol
LogP4.44
Rot. Bonds8

About 1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one

1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one (PubChem CID 3548601) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one
PubChem CID3548601
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCN(c2nc(Cc3ccc(C)cc3)ns2)CC1C
InChIInChI=1S/C22H32N4OS/c1-4-5-6-7-8-21(27)26-14-13-25(16-18(26)3)22-23-20(24-28-22)15-19-11-9-17(2)10-12-19/h9-12,18H,4-8,13-16H2,1-3H3
InChIKeyLIRPFDOHGIGXDI-UHFFFAOYSA-N
XLogP4.44
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]heptan-1-one
CID 3993237
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-one
CID 4006668
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one
CID 4692020
(2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
CID 11903421
1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 7296796
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 4675285
ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate
CID 42774187
cyclopentyl-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 3987218
(2R)-2-methyl-N-(4-methylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 7495143
(3S)-3,5,5-trimethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
CID 7439850
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 3693329
[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 3476062

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one?
The IUPAC name of 1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one (CID 3548601) is 1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one.
What is the SMILES notation for 1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one?
The canonical SMILES for 1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one is CCCCCCC(=O)N1CCN(c2nc(Cc3ccc(C)cc3)ns2)CC1C.
What is the InChIKey of 1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one?
The InChIKey is LIRPFDOHGIGXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-4-5-6-7-8-21(27)26-14-13-25(16-18(26)3)22-23-20(24-28-22)15-19-11-9-17(2)10-12-19/h9-12,18H,4-8,13-16H2,1-3H3.
What are the key properties of 1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one?
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one has a molecular weight of 400.59 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one is sourced from PubChem (CID 3548601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).